Structure Database (LMSD)

Common Name
Columnaristerol A
Systematic Name
19-nor-ergosta-5,24(28)-dien-3β,10β-diol
Synonyms
LM ID
LMST01031266
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Sum Composition
ST 27:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Litophyton (#2641924)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)
NMVQMQPYIXUDDH-FTLVODPJSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)18(3)6-7-19(4)23-10-11-24-22-9-8-20-16-21(28)12-15-27(20,29)25(22)13-14-26(23,24)5/h8,17,19,21-25,28-29H,3,6-7,9-16H2,1-2,4-5H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12O

Other Databases

PubChem CID
155513233

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 438.52
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.85
Molar Refractivity 121.44

Admin

Created at
14th Feb 2022
Updated at
14th Feb 2022